3-(2-cyanopropan-2-yl)-5-[(dimethylamino)methyl]-N-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]benzamide

C30H32N6O2 — CID 11598660

IUPAC3-(2-cyanopropan-2-yl)-5-[(dimethylamino)methyl]-N-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]benzamide
SMILESCc1ccc(NC(=O)c2cc(CN(C)C)cc(C(C)(C)C#N)c2)cc1Nc1ccc2ncn(C)c(=O)c2c1
InChIInChI=1S/C30H32N6O2/c1-19-7-8-24(15-27(19)33-23-9-10-26-25(14-23)29(38)36(6)18-32-26)34-28(37)21-11-20(16-35(4)5)12-22(13-21)30(2,3)17-31/h7-15,18,33H,16H2,1-6H3,(H,34,37)
InChIKeyDYQCHQOVVQZIFT-UHFFFAOYSA-N
MW508.63 g/mol
LogP5.10
Rot. Bonds7

About 3-(2-cyanopropan-2-yl)-5-[(dimethylamino)methyl]-N-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]benzamide

3-(2-cyanopropan-2-yl)-5-[(dimethylamino)methyl]-N-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]benzamide (PubChem CID 11598660) has the molecular formula C30H32N6O2 and a molecular weight of 508.63 g/mol. Its IUPAC name is 3-(2-cyanopropan-2-yl)-5-[(dimethylamino)methyl]-N-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]benzamide.

Molecular Properties

Compound Name3-(2-cyanopropan-2-yl)-5-[(dimethylamino)methyl]-N-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]benzamide
PubChem CID11598660
Molecular FormulaC30H32N6O2
Molecular Weight508.63 g/mol
Exact Mass508.26
IUPAC Name3-(2-cyanopropan-2-yl)-5-[(dimethylamino)methyl]-N-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]benzamide
SMILESCc1ccc(NC(=O)c2cc(CN(C)C)cc(C(C)(C)C#N)c2)cc1Nc1ccc2ncn(C)c(=O)c2c1
InChIInChI=1S/C30H32N6O2/c1-19-7-8-24(15-27(19)33-23-9-10-26-25(14-23)29(38)36(6)18-32-26)34-28(37)21-11-20(16-35(4)5)12-22(13-21)30(2,3)17-31/h7-15,18,33H,16H2,1-6H3,(H,34,37)
InChIKeyDYQCHQOVVQZIFT-UHFFFAOYSA-N
XLogP5.10
TPSA103.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.63
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[3-[[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]carbamoyl]phenyl]methanesulfinic acid
CID 174524883
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CID 174524895
N-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]-4-phenyl-2-(trifluoromethyl)-1H-imidazole-5-carboxamide
CID 46229583
3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[4-oxo-6-(3-piperidin-1-ylpropylamino)quinazolin-3-yl]phenyl]benzamide
CID 69245696
3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[[2-[[(E)-3-phenylprop-2-enoyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]amino]phenyl]benzamide
CID 59507066
N-[3-(8-amino-4-oxoquinazolin-3-yl)-4-methylphenyl]-3-(2-cyanopropan-2-yl)benzamide
CID 69226615
2-[(3-methyl-4-oxoquinazolin-6-yl)amino]benzamide
CID 175986864
3-[(dimethylamino)methyl]-N-[4-methyl-3-(1-methyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)phenyl]-5-(trifluoromethyl)benzamide
CID 90407957
5-N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-3-N-methylpyridine-3,5-dicarboxamide
CID 69443345
6-tert-butyl-3-methylquinazolin-4-one
CID 59391740
3-tert-butyl-5-[(dimethylamino)methyl]-N-[3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-4-methylphenyl]benzamide
CID 71034860
3-[[tert-butyl(hydroxy)amino]methyl]-N-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-5-(trifluoromethyl)benzamide
CID 88536126

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyanopropan-2-yl)-5-[(dimethylamino)methyl]-N-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]benzamide?
The IUPAC name of 3-(2-cyanopropan-2-yl)-5-[(dimethylamino)methyl]-N-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]benzamide (CID 11598660) is 3-(2-cyanopropan-2-yl)-5-[(dimethylamino)methyl]-N-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]benzamide.
What is the SMILES notation for 3-(2-cyanopropan-2-yl)-5-[(dimethylamino)methyl]-N-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]benzamide?
The canonical SMILES for 3-(2-cyanopropan-2-yl)-5-[(dimethylamino)methyl]-N-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]benzamide is Cc1ccc(NC(=O)c2cc(CN(C)C)cc(C(C)(C)C#N)c2)cc1Nc1ccc2ncn(C)c(=O)c2c1.
What is the InChIKey of 3-(2-cyanopropan-2-yl)-5-[(dimethylamino)methyl]-N-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]benzamide?
The InChIKey is DYQCHQOVVQZIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O2/c1-19-7-8-24(15-27(19)33-23-9-10-26-25(14-23)29(38)36(6)18-32-26)34-28(37)21-11-20(16-35(4)5)12-22(13-21)30(2,3)17-31/h7-15,18,33H,16H2,1-6H3,(H,34,37).
What are the key properties of 3-(2-cyanopropan-2-yl)-5-[(dimethylamino)methyl]-N-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]benzamide?
3-(2-cyanopropan-2-yl)-5-[(dimethylamino)methyl]-N-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]benzamide has a molecular weight of 508.63 g/mol, XLogP of 5.10, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyanopropan-2-yl)-5-[(dimethylamino)methyl]-N-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]benzamide is sourced from PubChem (CID 11598660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).